4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C22H25N3O2 — CID 3113318

IUPAC4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCCN(CC)c1ccc(C=NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1
InChIInChI=1S/C22H25N3O2/c1-3-24(4-2)15-7-5-14(6-8-15)13-23-25-20(26)18-16-9-10-17(19(18)21(25)27)22(16)11-12-22/h5-10,13,16-19H,3-4,11-12H2,1-2H3
InChIKeyNNGBVDMCFAWBHN-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.06
Rot. Bonds5

About 4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 3113318) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID3113318
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCCN(CC)c1ccc(C=NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1
InChIInChI=1S/C22H25N3O2/c1-3-24(4-2)15-7-5-14(6-8-15)13-23-25-20(26)18-16-9-10-17(19(18)21(25)27)22(16)11-12-22/h5-10,13,16-19H,3-4,11-12H2,1-2H3
InChIKeyNNGBVDMCFAWBHN-UHFFFAOYSA-N
XLogP3.06
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 3113318) is 4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is CCN(CC)c1ccc(C=NN2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1.
What is the InChIKey of 4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is NNGBVDMCFAWBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-24(4-2)15-7-5-14(6-8-15)13-23-25-20(26)18-16-9-10-17(19(18)21(25)27)22(16)11-12-22/h5-10,13,16-19H,3-4,11-12H2,1-2H3.
What are the key properties of 4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 363.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)phenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 3113318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).